MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00362580

Type: Neutral
Formula: C₂₀H₂₅N₇

SMILES:

n1cnc(-n2nc(cc2C)C)cc1N\N=C\c1ccc(N(CC)CC)cc1

InChI:

InChI=1/C20H25N7/c1-5-26(6-2)18-9-7-17(8-10-18)13-23-24-19-12-20(22-14-21-19)27-16(4)11-15(3)25-27/h7-14H,5-6H2,1-4H3,(H,21,22,24)/b23-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1618 kcal/mol

Physical Properties
Molecular Weight: 363.469 g/mol	logS: -3.89481	SlogP: 3.57134	Reactive groups: 0

Topological Properties
Globularity: 0.0191214	Sterimol/B1: 1.99982	Sterimol/B2: 2.57733	Sterimol/B3: 4.89872
Sterimol/B4: 6.63076	Sterimol/L: 21.2458

Surface and Volume Properties
Accessible surface: 702.364	Positive charged surface: 482.917	Negative charged surface: 219.447	Volume: 376.875
Hydrophobic surface: 517.351	Hydrophilic surface: 185.013

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.